LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-747-g3fabe8e766-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread.
  using 1 OpenMP thread(s) per MPI task
# This example demonstrates the use of various fix qeq variants with pair reaxff
# You can comment in/out various versions below
#
# 1) Fix qeq/shielded generates the same results compared to fix qeq/reax when
#    used with pair_style reaxff, provided that the QEq parameters are the same.
#
# 2) Fix qeq/point and fix qeq/dynamic generate comparable results provided that
#    the QEq parameters are the same.  These two styles can also be used with
#    pair_style reaxff.

units		real
atom_style	charge

read_data	data.CHO
Reading data file ...
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  105 atoms
  read_data CPU = 0.001 seconds

pair_style	reaxff NULL checkqeq no
pair_coeff	* * ffield.reax.cho H C O
Reading potential file ffield.reax.cho with DATE: 2011-02-18

neighbor	1 bin
neigh_modify	every 1 delay 0 check yes

group    	type1 type 1
60 atoms in group type1
compute   	charge1 type1 property/atom q
compute   	q1 type1 reduce ave c_charge1
group    	type2 type 2
25 atoms in group type2
compute   	charge2 type2 property/atom q
compute   	q2 type2 reduce ave c_charge2
group    	type3 type 3
20 atoms in group type3
compute   	charge3 type3 property/atom q
compute   	q3 type3 reduce ave c_charge3
variable   	qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3

thermo_style  	custom step pe c_q1 c_q2 c_q3 v_qtot
thermo     	1

velocity  	all create 300.0 1281937
fix		1 all nve

fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.reax
#fix             2 all qeq/shielded 1 10.0 1e-6 400 param.qeq1
#fix             2 all qeq/point 1 10.0 1e-6 400 param.qeq1
#fix             2 all qeq/dynamic 1 10.0 1e-3 100 param.qeq1

timestep	0.25

run		10

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11
  ghost atom cutoff = 11
  binsize = 5.5, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/ghost/newtoff
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 9.845 | 10.57 | 11.28 Mbytes
   Step         PotEng          c_q1           c_q2           c_q3          v_qtot    
         0  -10226.557      0.0956339     -0.15658758    -0.091167231    1.3322676e-15
         1  -10225.799      0.095649655   -0.15662212    -0.09117131    -4.4408921e-16
         2  -10223.656      0.095669816   -0.15666728    -0.09117535     4.4408921e-16
         3  -10220.276      0.09569127    -0.15671611    -0.09117867     2.220446e-15 
         4  -10215.894      0.09571436    -0.15676884    -0.091182031    3.1086245e-15
         5  -10210.804      0.09573381    -0.15681385    -0.091184124   -2.6645353e-15
         6  -10205.342      0.095751325   -0.15685466    -0.091185652    0            
         7  -10199.848      0.095762106   -0.15687985    -0.091186504    4.4408921e-16
         8  -10194.646      0.09576722    -0.15689151    -0.091187275   -2.220446e-15 
         9  -10190.016      0.095760349   -0.15687622    -0.09118577     1.7763568e-15
        10  -10186.168      0.095748181   -0.15684851    -0.091183899   -2.220446e-15 
Loop time of 0.00868683 on 4 procs for 10 steps with 105 atoms

Performance: 24.865 ns/day, 0.965 hours/ns, 1151.168 timesteps/s, 120.873 katom-step/s
99.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0038931  | 0.004143   | 0.0046134  |   0.4 | 47.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00010079 | 0.00057697 | 0.00081872 |   0.0 |  6.64
Output  | 0.00011472 | 0.00013059 | 0.0001657  |   0.0 |  1.50
Modify  | 0.0037944  | 0.0037955  | 0.0037965  |   0.0 | 43.69
Other   |            | 4.072e-05  |            |       |  0.47

Nlocal:          26.25 ave          35 max          15 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Nghost:            300 ave         357 max         239 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:        1025.25 ave        1468 max         405 min
Histogram: 1 0 0 0 1 0 0 0 0 2

Total # of neighbors = 4101
Ave neighs/atom = 39.057143
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
